N-(1-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 437327
• 分子式: C24H24N6O2
• 平均质量: 428.48636
• 单一同位素质量: 428.19607404
• SMILES: c1(n(ncc1)C1CCN(Cc2nc(no2)c2ccccc2)CC1)NC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Nc1ccnn1C1CCN(CC1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C24H24N6O2/c31-24(19-9-5-2-6-10-19)26-21-11-14-25-30(21)20-12-15-29(16-13-20)17-22-27-23(28-32-22)18-7-3-1-4-8-18/h1-11,14,20H,12-13,15-17H2,(H,26,31)
• InChIKey: OBQCQFIIGUSVRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: N-(2-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: N-(1-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.146092
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7752413
• LogD (pH = 7.4): 3.2506547
• Log P: 3.452811
• 摩尔折射率: 145.1661 cm^3
• 极化性: 46.49196 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.45
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6